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ChemSpider 2D Image | Diallyl 2,6-pyridinedicarboxylate | C13H13NO4

Diallyl 2,6-pyridinedicarboxylate

  • Molecular FormulaC13H13NO4
  • Average mass247.247 Da
  • Monoisotopic mass247.084457 Da
  • ChemSpider ID11519107

More details:





Date of deprecation: 13:33, Feb 22, 2024
Reason for deprecation: Deprecate record: Testing Bad record 2

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
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  • Poor depiction of a structure that is already in ChemSpider

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.0 g/cm3
Boiling Point: 369.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 61.6±0.0 kJ/mol
Flash Point: 177.3±0.0 °C
Index of Refraction: 1.526
Molar Refractivity: 65.9±0.0 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.21
ACD/LogD (pH 5.5): 2.21
ACD/BCF (pH 5.5): 28.26
ACD/KOC (pH 5.5): 380.52
ACD/LogD (pH 7.4): 2.21
ACD/BCF (pH 7.4): 28.26
ACD/KOC (pH 7.4): 380.52
Polar Surface Area: 65 Å2
Polarizability: 26.1±0.0 10-24cm3
Surface Tension: 42.6±0.0 dyne/cm
Molar Volume: 214.7±0.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  316.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  36.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00065  (Modified Grain method)
    Subcooled liquid VP: 0.000821 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1195
       log Kow used: 1.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13199 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.05E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.770E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.54  (KowWin est)
  Log Kaw used:  -7.685  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.225
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8236
   Biowin2 (Non-Linear Model)     :   0.9976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7190  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9302  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7912
   Biowin6 (MITI Non-Linear Model):   0.7704
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1454
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.109 Pa (0.000821 mm Hg)
  Log Koa (Koawin est  ): 9.225
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.74E-005 
       Octanol/air (Koa) model:  0.000412 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000989 
       Mackay model           :  0.00219 
       Octanol/air (Koa) model:  0.0319 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.6275 E-12 cm3/molecule-sec
      Half-Life =     0.192 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.307 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.400000 E-17 cm3/molecule-sec
      Half-Life =     0.477 Days (at 7E11 mol/cm3)
      Half-Life =     11.460 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00159 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  420.4
      Log Koc:  2.624 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.166E-001  L/mol-sec
  Kb Half-Life at pH 8:      37.030  days   
  Kb Half-Life at pH 7:       1.014  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.483 (BCF = 3.038)
       log Kow used: 1.54 (estimated)

 Volatilization from Water:
    Henry LC:  5.05E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.823E+006  hours   (7.596E+004 days)
    Half-Life from Model Lake : 1.989E+007  hours   (8.287E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00558         3.29         1000       
   Water     32.3            900          1000       
   Soil      67.6            1.8e+003     1000       
   Sediment  0.0836          8.1e+003     0          
     Persistence Time: 1.18e+003 hr




                    

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